N-[(4-chlorophenyl)methyl]-3-(2-methylpropoxy)aniline

C17H20ClNO — CID 54800055

IUPACN-[(4-chlorophenyl)methyl]-3-(2-methylpropoxy)aniline
SMILESCC(C)COc1cccc(NCc2ccc(Cl)cc2)c1
InChIInChI=1S/C17H20ClNO/c1-13(2)12-20-17-5-3-4-16(10-17)19-11-14-6-8-15(18)9-7-14/h3-10,13,19H,11-12H2,1-2H3
InChIKeyDFLUEUHVZRPCCD-UHFFFAOYSA-N
MW289.81 g/mol
LogP4.99
Rot. Bonds6

About N-[(4-chlorophenyl)methyl]-3-(2-methylpropoxy)aniline

N-[(4-chlorophenyl)methyl]-3-(2-methylpropoxy)aniline (PubChem CID 54800055) has the molecular formula C17H20ClNO and a molecular weight of 289.81 g/mol. Its IUPAC name is N-[(4-chlorophenyl)methyl]-3-(2-methylpropoxy)aniline.

Molecular Properties

Compound NameN-[(4-chlorophenyl)methyl]-3-(2-methylpropoxy)aniline
PubChem CID54800055
Molecular FormulaC17H20ClNO
Molecular Weight289.81 g/mol
Exact Mass289.12
IUPAC NameN-[(4-chlorophenyl)methyl]-3-(2-methylpropoxy)aniline
SMILESCC(C)COc1cccc(NCc2ccc(Cl)cc2)c1
InChIInChI=1S/C17H20ClNO/c1-13(2)12-20-17-5-3-4-16(10-17)19-11-14-6-8-15(18)9-7-14/h3-10,13,19H,11-12H2,1-2H3
InChIKeyDFLUEUHVZRPCCD-UHFFFAOYSA-N
XLogP4.99
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.81
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(3-bromo-4-fluorophenyl)methyl]-3-(2-methylpropoxy)aniline
CID 63449936
N-[[4-(2-methylpropoxy)phenyl]methyl]-3-propan-2-yloxyaniline
CID 54802906
N-[[4-(2-methylpropoxy)phenyl]methyl]-3-phenylmethoxyaniline
CID 54801275
N-[(2-bromo-5-chlorophenyl)methyl]-3-(2-methylpropoxy)aniline
CID 66158975
3-methoxy-N-[[3-(2-methylpropoxy)phenyl]methyl]aniline
CID 39386919
3-butan-2-yloxy-N-[(4-chlorophenyl)methyl]aniline
CID 54802725
N-[[3-(2-methylpropoxy)phenyl]methyl]-3-phenylmethoxyaniline
CID 54801649
3-(2-methylpropoxy)-N-[(1-propan-2-ylpyrazol-4-yl)methyl]aniline
CID 103720531
N'-[3-(2-methylpropoxy)phenyl]-N-[(4-propan-2-yloxyphenyl)methyl]ethane-1,2-diamine
CID 54808556
N-[(4-fluorophenyl)methyl]-3-(3-methylbutoxy)aniline
CID 54800545
N-[(5-methylfuran-2-yl)methyl]-3-(2-methylpropoxy)aniline
CID 54864368
N-(2-methoxyethyl)-3-(2-methylpropoxy)aniline
CID 83961358

Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorophenyl)methyl]-3-(2-methylpropoxy)aniline?
The IUPAC name of N-[(4-chlorophenyl)methyl]-3-(2-methylpropoxy)aniline (CID 54800055) is N-[(4-chlorophenyl)methyl]-3-(2-methylpropoxy)aniline.
What is the SMILES notation for N-[(4-chlorophenyl)methyl]-3-(2-methylpropoxy)aniline?
The canonical SMILES for N-[(4-chlorophenyl)methyl]-3-(2-methylpropoxy)aniline is CC(C)COc1cccc(NCc2ccc(Cl)cc2)c1.
What is the InChIKey of N-[(4-chlorophenyl)methyl]-3-(2-methylpropoxy)aniline?
The InChIKey is DFLUEUHVZRPCCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClNO/c1-13(2)12-20-17-5-3-4-16(10-17)19-11-14-6-8-15(18)9-7-14/h3-10,13,19H,11-12H2,1-2H3.
What are the key properties of N-[(4-chlorophenyl)methyl]-3-(2-methylpropoxy)aniline?
N-[(4-chlorophenyl)methyl]-3-(2-methylpropoxy)aniline has a molecular weight of 289.81 g/mol, XLogP of 4.99, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chlorophenyl)methyl]-3-(2-methylpropoxy)aniline is sourced from PubChem (CID 54800055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).